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Summary Geometry Related PDB entries

JE3

Summary

Name:	(5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
Formula:	C14 H14 F N3 O2
Formal charge:	0
Formula weight:	275.278 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(5~{S})-5-[(1~{R})-1-(4-fluoranyl-1~{H}-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H14FN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m1/s1
InChIKey	InChI	1.03	RPLLAXTXYOESKS-KRTXAFLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(F)c23
SMILES	CACTVS	3.385	CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(F)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1c[nH]c2c1c(ccc2)F)[C@H]3C(=O)N=C(O3)NC
SMILES	OpenEye OEToolkits	2.0.7	CC(c1c[nH]c2c1c(ccc2)F)C3C(=O)N=C(O3)NC

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